Background: Chemical and organic dyes used in different industries are responsible for some environmental hazards. Photocatalytic degradation in certain wavelength is a promising technique to overcome this problem. However, identifying and choosing a suitable photocatalyst is a cumbersome process. Methods: Modeling as well as structure and molecular properties have been used as a tool for identifying photocatalysts. For photocatalyst degradation experiment, different concentration of organic dye analyzed with TiO2 in different time and temperature. Absorption of the solution shows the degradation of dye. Results: In the present study, quantitative structure activity relationship (QSAR) modeling of dye degradation by TiO2 photocatalyst has been performed for efficient elimination of hazardous effects of the commercial dyes. Here, the 3D structure and stable mode of the dye molecules, such as methylene blue, methyl red, acid fuchsin, and methyl orange were analyzed using quantum mechanics methods. The quantitative structure activity relationship computations were performed assuming that the cyclic structure of the compounds is considerably proportionate with their color and wavelength, as well as their stability energy. Conclusions: The results indicate successful photocatalytic degradation of the chemical dyes using TiO2.