The purpose of this study was to provide new ideas for solving the problems of large leakage of template molecules and screening of functional monomers in the construction and application of molecularly imprinted polymers of citrinin. 1-hydroxy-2-naphthoic acid was used as a pseudo-template molecule， and a simultaneous determination of citrinin and 1-hydroxy-2-naphthoic acid was established based on liquid chromatography， which had a good recovery (≥ 95%) for molecularly imprinted eluent and could also separate citrinin from the alcohol extract of functional Hongqu. The functional monomer 2，6-diaminopyridine for the construction of molecularly imprinted polymer was optimized by the quantum chemical method through molecular configuration optimization， atomic charge distribution， and binding energy calculation. The preparation process of the imprinted polymer was optimized by response surface methodology. The adsorption capacity of the optimized polymer to citrinin was as high as (195.10 ± 13.21) ng/g， which was 0.79 times higher than that before optimization. Finally， the adsorption properties of the optimized polymer and the control polymer were compared with the polymer constructed with methacrylic acid as a functional monomer. The adsorption capacity of the former to citrinin was three times that of the latter， which confirmed the practicability of computer simulation in the construction of citrinin molecularly imprinted polymer. This study aimed to provide references for the construction of molecularly imprinted polymers and the enrichment and detection of citrinin.