Abstract: The hapten design and synthesis are the key steps for the development immunochemical method of pesiticide residue.Based on the recent publications,the general strategy of hapten designing was summarized.The applicability of molecular modeling in hapten design was pointed out.Molecular modeling could simulate the molecular structure and dynamic behavior from which the immunological and biological properties of pesticide could possess.The application of molecular modeling in immunogen and competitor design was emphasized.The advantage of the application of molecular modeling was revealed.It is concluded that the application of molecular modeling in hapten design could overcome the empiricism and subjectivity of the conventional method.In addition,the recognition mechanism of immunoreaction was also discussed.The improvement of broad sepecificity of antibody came from the application of molecular modeling.