Thallium-activated sodium iodide (NaI(Tl)) detectors can be used in gamma cameras, environmental radiation assessments, including radiation emission levels from nuclear reactors, and radiation analysis equipment. This three-phase investigation aimed to model a standard NaI(Tl) detector using the Monte Carlo N-Particle eXtended (MCNPX) general-purpose Monte Carlo simulation techniques. Accordingly, a standard NaI(Tl) detector was designed along with the required properties. Next a validation study of the modelled NaI(Tl) detector has been performed based on the experimental results for absolute detector efficiency values obtained from 226Ra, 232Th, and 40K radioisotopes. Our findings indicate that the obtained absolute detector efficiency values are quite close to used experimental values. Finally, we used the modelled detector for determination of mass attenuation coefficients of Ordinary concrete, Lead, Hematite-serpentine concrete, and Steel-scrap concrete at 186.1, 295.22, 351.93, 609.31, 1120.29, 1764.49, 238.63, 911.2, 2614, and 1460.83 keV gamma-ray energies. Additionally, according to our findings, mass attenuation coefficients obtained from the newly designed detector are compatible with the standard NIST (XCOM) data. To conclude, continuous optimisation procedures are strongly suggested for sophisticated Monte Carlo simulations in order to maintain a high degree of simulation reliability. As a result, it can be concluded that the validation of the simulation model is necessary using measured data. Finally, it can also be concluded that the validated detector models are effective instruments for obtaining basic gamma-ray shielding parameters such as mass attenuation coefficients.