The hard-line Islamist group has tried to reassure Afghans since seizing power, promising there would be "no revenge".
But there are fears the Taliban have changed little since the brutal 1990s.
The warning the group were targeting "collaborators" came in a confidential document by the RHIPTO Norwegian Center for Global Analyses, which provides intelligence to the UN.
"There are a high number of individuals that are currently being targeted by the Taliban and the threat is crystal clear," Christian Nellemann, who heads the group behind the report.
"It is in writing that, unless they give themselves in, the Taliban will arrest and prosecute, interrogate and punish family members on behalf of those individuals."
He warned that anyone on the Taliban's blacklist was in severe danger, and that there could be mass executions.
The Taliban captured Kabul on Sunday, having swept across the country as foreign forces withdrew.
Their victory returns the group to power 20 years on from when they were toppled in a US-led invasion.
The group's previous stint in power saw widespread abuses, including public executions and banning women from the workplace.
But in their first news conference since retaking control of Afghanistan, the group presented a conciliatory tone, promising women's rights would be respected "within the framework of Islamic law".
They also said they did not want "any internal or external enemies" and that there would be an amnesty for former members of the security forces and those who worked with foreign powers.
International powers - and many Afghans - remain sceptical.
The UN chief Antonio Guterres said the only leverage the body had over the Taliban was the militant's desire for international recognition.
Asked in an interview if he thought the Taliban had changed, US President Joe Biden said no, adding the group faced an "existential" choice about whether they want to be recognised.
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