Preventing and reducing the spread of HIV (HIV) has always been a concern in medical science. One of the most common ways to control the virus is using enzyme-blocking drugs. In this study, we attempted to predict the biological activity (PKi) of organic urea derivatives in protease inhibitor compounds using molecular modeling using QSAR (Quantitative Structure Activity Relation), which is the basis of quantitative study of the structure between And there is activity. Models were presented. In this study, the chemical structure of 41 compounds was optimized by Gaussian 09 software and other properties (descriptors) were obtained using software. The level used in B₃LYP calculations and ground state series was 6-31G *. Validation tests were then performed on the obtained models. The results of the statistical data were acceptable. Given the effective variables in the models, it predicts biological activity and invokes appropriate drug design.