John Erick Dowdle and Drew Dowdle originally conceived Waco as a feature film, developing a script around 150 pages long; concerned about its length, they even changed the margins to try to shorten it before deciding to convert the project into a limited series instead.

The series is based on two biographies: A Place Called Waco by Branch Davidian survivor David Thibodeau, and Stalling for Time: My Life as an FBI Hostage Negotiator by FBI negotiator Gary Noesner.

During pre-production, the Dowdle brothers spent a week researching at the Baylor University archives, which house the largest collection of materials related to the Waco siege.

Taylor Kitsch underwent significant physical transformation to play David Koresh, including losing a substantial amount of weight, growing out his hair, and learning to play the guitar.

Principal photography took place in Santa Fe County, New Mexico, beginning in mid-April 2017 and lasting through the end of June.

Following sexual abuse allegations against producer Harvey Weinstein, his name and The Weinstein Company's credits were removed from the series, even though the company had been involved in production and Weinstein had served as an executive producer.

The series premiered at the Paley Center for Media in New York City with a screening and discussion moderated by The New York Times's Dave Itzkoff, featuring cast members alongside real-life figures Gary Noesner and David Thibodeau.

A companion documentary series, Revelations of Waco, was released online after each episode, featuring interviews with real participants from both sides of the standoff.