Pest behavior regulators are green pesticides that target the olfactory system of insects and play an important role in pest management. However, the discovery of lead compounds usually relies on a series of bioassays that are time-consuming and inefficient. In recent years, with the enrichment of functional data on insect olfaction and the rapid development of structural biology, two virtual drug screening methods based on computers, machine learning technology and molecular docking, have played an important role in the discovery of lead compounds for pest behavior regulators, greatly facilitating the efficiency of lead compound discovery and reducing the blindness of screening. This paper provides a systematic review of two computer-based virtual drug screening methods and their application in the discovery of lead compounds in pest behavior regulators, and discusses the problems and application prospects of the two screening strategies in practical applications.