MIP is a potential method for fabricating polymeric materials with binding sites that have predetermined selectivity for a targeted analyte. The quality of the binding sites in MIP is directly influenced by monomer-template interaction strength. A computational approach is used to examine monomer-template interactions to obtain insight into the molecular level of imprinting polymer selectivity, regarding complex formation. In this work, five different monomers such as methyl methacrylic acid (MAA), methyl methacrylate (MMA), acrylonitrile (ACN), acrylamide (AA) and di-vinyl benzene (DVB) and their ratios with template have been screened. The geometry optimizations of the molecules were done using Amsterdam Modeling Suite (AMS) input program applying Amsterdam density function (ADF) module. The theoretical calculations were carried out exchange and correlation (XC) functional: RS: CAMY-B3LYP (Becke, 3-parameter, Lee–Yang–Parr) with basis set double zeta (DZ). The result showed the ratio of template to MAA was 1:3 for stable complex formation.