The nanoscience and nanotechnology is playing vital role in each and every interdisciplinary fields. The products made by nanomaterials are trending nowadays. There are huge applications of nanomaterials in agricultural, pharmaceutical, chemical, cosmetics, petrochemical, automobile, etc. including all other allied industries. In the same sequence, the nanocomposites are the multiphase solid material, which represents many interdisciplinary applications. Therefore, it is important to understand the scientific and technical aspects of nanocomposites. Hence, we have chosen a carbon nanotube (CNT), which belongs to the same family of nanocomposites for our study. It is frequently used in many significant industrial applications including wastewater treatments. In this study, we have performed a thermodynamic analysis on multi-walled carbon nanotubes (MWCNTs) as it is more durable and efficient in comparison to single-walled carbon nanotubes (SWCNTs). We have used molecular simulation techniques in combination of “Muller-Plathe” method followed by LAMMPS open-source software. Based on the generated data (i.e., thermal conductivity) for differently oriented and structured MWCNTs [i.e., Chirality (5, 5), Chirality (10, 10), and Chirality (19, 10)] we have performed a significant analysis and found that the thermal conductivity increases while increasing the length of MWCNTs for each orientation. These are interesting results and we are able to confirm that the MWCNTs with high thermal conductivity are more efficient and durable for multiple applications. Also, the changes (i.e., increments) in thermal conductivity are irrespective of chirality. This is an interesting finding and may be helpful to design and construct the qualitative MWCNTs for desirable purpose.