Topomer CoMFA was used to build a three-dimensional quantitative structure-activity relationship(3D-QSAR) model for 24 diarylaniline derivatives in this paper.The coefficient of cross validation,the coefficient of non-cross validation and external validation were 0.654,0.928 and 0.940，respectively. The result showed that this model had a good stability and a predictive ability. By using molecular docking,the action mechanism of drug and acceptor was studied, and the results showed that the drug functions obviously with LYS172，GLU138，LYS101 sites of HIV-1 reverse transcriptase. Based on the above informations,three new molecules of diarylaniline derivatives with high activity were theoretically designed,and the QSAR results could offer an atheoretical reference for the pharmaceutical synthesis.