Energy band gap of titanium dioxide (TiO₂) semiconductor plays significant roles in many practical applications of the semiconductor and determines its appropriateness in technological and industrial applications such as UV absorption, pigment, photo-catalysis, pollution control systems and solar cells among others. Substitution of impurities into crystal lattice structure is the most commonly used method of tuning the band gap of TiO₂ for specific application and eventually leads to lattice distortion. This work utilizes the distortion in the lattice structure to estimate the band gap of doped TiO₂, for the first time, through hybridization of a particle swarm optimization algorithm (PSO) with a support vector regression (SVR) algorithm for developing a PSO-SVR model. The precision and accuracy of the developed PSO-SVR model was further justified by applying the model for estimating the effect of cobalt-sulfur co-doping, nickel-iodine co-doping, tungsten and indium doping on the band gap of TiO₂ and excellent agreement with the experimentally reported values was achieved. Practical implementation of the proposed PSO-SVR model would further widen the applications of the semiconductor and reduce the experimental stress involved in band gap determination of TiO₂.